引用本文:
崔万秋, 刘舒曼, 刘维华. Sb2Te3及其固溶体的电子结构[J]. 物理化学学报,
1997, 13(06): 510-514.
doi:
10.3866/PKU.WHXB19970607
Citation: Cui Wan-Qiu, Liu Shu-Man, Liu Wei-Hua. Electronic Structure for Sb2Te3 and its Solution[J]. Acta Physico-Chimica Sinica, 1997, 13(06): 510-514. doi: 10.3866/PKU.WHXB19970607
Citation: Cui Wan-Qiu, Liu Shu-Man, Liu Wei-Hua. Electronic Structure for Sb2Te3 and its Solution[J]. Acta Physico-Chimica Sinica, 1997, 13(06): 510-514. doi: 10.3866/PKU.WHXB19970607
Sb2Te3及其固溶体的电子结构
English
Electronic Structure for Sb2Te3 and its Solution
Abstract:
On the basis of experimental study the electronic structure of Sb2Te3 and its solution has been calculated using the discrete-variational Xα method. It is shown that the energy gap of pure Sb2Te3 is zero using the expanded basis; the Sb-Te bond in pure Sb2Te3 is almost "pure" covalent contributed by valance s and p orbitals; with the addition of Se the gap increased to 0.19eV, which can eliminate the bipolar effect contribution to the thermal conductivity. All the theoretical results obtained are in od agreement with the experimental ones, indicating the adequacy of using DV-X quatum mechanical method to the calculation of semiconductor atomic clusters.
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